CID 213458

26369-04-0

Structural Information

Molecular Formula
C29H29F3N2O
SMILES
C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCN3C4=CC=CC=C4C=CC5=CC=CC=C53
InChI
InChI=1S/C29H29F3N2O/c30-29(31,32)25-10-5-9-24(21-25)28(35)15-19-33(20-16-28)17-6-18-34-26-11-3-1-7-22(26)13-14-23-8-2-4-12-27(23)34/h1-5,7-14,21,35H,6,15-20H2
InChIKey
KTJUZBCTJZJUBN-UHFFFAOYSA-N
Compound name
1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.2232 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.23048 210.3
[M+Na]+ 501.21242 220.3
[M+NH4]+ 496.25702 216.3
[M+K]+ 517.18636 211.3
[M-H]- 477.21592 211.7
[M+Na-2H]- 499.19787 216.6
[M]+ 478.22265 212.3
[M]- 478.22375 212.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.